Two researchers of the team (S. Neyertz, D. Brown) are internationally recognized for their in-house development of molecular modelling tools. The codes developed allow the study of microstructure and transport phenomena at the atomic level in complex macromolecular materials.
Recent work focuses on gas permeation in polyimide membranes, the structure of organic/inorganic materials of the POSS (polyhedral oligomeric silsesquioxane) type, and the development of methodologies for the separation of gas mixtures.
The team also develops analytical and numerical models in order to answer concrete problems, as well as original characterization tools, mainly based on coupled measurements, if possible spatially resolved.
Here is a selection of publications related to this theme:
- Charvin, N., Resende, J., Papanastasiou, D., Munoz-Rojas, D., Jiménez, C., Nourdine, A., Bellet, D., Flandin, L.,"Dynamic degradation of metallic nanowire networks under electrical stress: a comparison between experiments and simulations", Nanoscale Advances, RSC, 2021
- Brown, D., Neyertz, S., Raaijmakersc, M.J.T., Benes, N.E., “Sorption and Permeation of Gases in Hyper-Cross-Linked Hybrid Poly(POSS-imide) Networks: An in silico Study", Journal of Membrane Science, 577, 113-128, 2019
- Neyertz, S., Brown, D., “Air Sorption and Separation by Polymer Films at the Molecular Level“, Macromolecules, 51, 18, 7077-7092, 2018
- Neyertz, S., Brown, D., Raaijmakers, M.J.T., Benes, N.E., “The influence of the dianhydride precursor in hyper-cross-linked hybrid polyPOSS-imide networks“, Physical Chemistry Chemical Physics, 18, 28688-28703, 2016
